Orca 6.1.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 1 2 2 2 1 2 2 1 2 2 1 2 2 2 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; Method DFT(GTOs) Functional kind Exchange Functional name BPCCAC (GRAC for the energy) Functional family GGA Functional refs [ 0] E. Brémond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona., Theor. Chem. Acc. 131, 1184 (2012), doi: 10.1007/s00214-012-1184-0 Functional external parameters 0 Functional kind Correlation Functional name Tognetti, Cortona, Adamo (revised) Functional family GGA Functional refs [ 0] V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008), doi: 10.1016/j.cplett.2008.06.032 Functional external parameters 0 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.693360 ScalDFX 0.306640 ScalDFC 0.666670 ScalLDAC 0.666670 Perturbative correction 0.333330 RI-approximation to the Coulomb term is turned on functions 1954 RIJ-COSX (HFX calculated with COS-X)) on IntName grac-qidh HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 528 ENuc 133.1146415837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 0 1 def2-qzvpp rijcosx tightscf defgrid3 autoaux pal nproc 4 method method dft exchange GGA_X_BPCCAC correlation GGA_C_REVTCA ScalHFX = 0.69336 ScalDFX = 0.30664 ScalLDAC = 0.66667 ScalGGAC = 0.66667 ScalMP2C = 0.33333 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; -158.07804511470528 133.11464158371342 -291.19266806834389 -474.68277550793437 183.49010743959047 -315.54674400419560 157.46869888949035 2.00386963396226 16.999994606541 16.999994606541 33.999989213082 -7.468129157452 -0.720530362915 -8.188659520367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -294.2846 -294.2717 -294.0723 -294.0722 -26.5297 -24.1134 -21.5633 -19.1432 -15.4612 -15.3704 -14.1542 -13.1225 -13.0854 -12.3610 -11.2996 -11.2102 -11.1881 2.0573 2.5229 2.6196 2.7007 3.5700 3.6469 4.0436 4.0906 4.3594 4.6691 5.4152 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H -0.194562 0.062456 0.062603 0.059075 -0.084219 0.047712 0.046920 -0.084184 0.047721 0.046904 -0.194528 0.062441 0.059076 0.062585 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 0.228811 -0.063743 -0.068008 -0.068090 0.082251 -0.054758 -0.056462 0.082251 -0.054758 -0.056462 0.228811 -0.063743 -0.068090 -0.068008 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 6.1946 0.9375 0.9374 0.9409 6.0842 0.9523 0.9531 6.0842 0.9523 0.9531 6.1945 0.9376 0.9409 0.9374 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 -0.1946 0.0625 0.0626 0.0591 -0.0842 0.0477 0.0469 -0.0842 0.0477 0.0469 -0.1945 0.0624 0.0591 0.0626 3.8410 0.9931 0.9896 0.9960 3.8026 0.9908 0.9883 3.8025 0.9908 0.9883 3.8410 0.9931 0.9960 0.9896 3.8410 0.9931 0.9896 0.9960 3.8026 0.9908 0.9883 3.8025 0.9908 0.9883 3.8410 0.9931 0.9960 0.9896 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9696 0.9709 0.9770 0.9292 0.9697 0.9721 0.9344 0.9697 0.9721 0.9292 0.9696 0.9770 0.9709 0 1 0 2 0 3 0 4 4 5 4 6 4 7 7 8 7 9 7 10 10 11 10 12 10 13 -158.361497115 -158.361497114804 -0.000000000 -0.000000281 -0.000000281 -0.000000000 0.000000053 0.000000053 -0.892765526 0.929186705 0.036421179 SCF 0.036421179 0.092575280